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[ CAS No. 83863-33-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 83863-33-6
Chemical Structure| 83863-33-6
Structure of 83863-33-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 83863-33-6 ]

CAS No. :83863-33-6 MDL No. :MFCD00051531
Formula : C7H8IN Boiling Point : -
Linear Structure Formula :- InChI Key :IOEHXNCBPIBDBZ-UHFFFAOYSA-N
M.W : 233.05 Pubchem ID :522802
Synonyms :

Calculated chemistry of [ 83863-33-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.53
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.179 mg/ml ; 0.000769 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.17 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0965 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 83863-33-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P272-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P333+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H315-H317-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 83863-33-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 83863-33-6 ]
  • Downstream synthetic route of [ 83863-33-6 ]

[ 83863-33-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 83863-33-6 ]
  • [ 50868-72-9 ]
Reference: [1] Synthesis, 1998, # 11, p. 1599 - 1603
  • 2
  • [ 41252-97-5 ]
  • [ 83863-33-6 ]
YieldReaction ConditionsOperation in experiment
95% With ammonium acetate In ethanol for 12 h; Heating / reflux To a solution of 4-iodo-l-methyl-2-nitro-benzene (25.0 g, 107 mmol) in 300 mL of ethanol was added sulfided platinum (3.00 g) and ammonium formate (20.3 g, EPO <DP n="304"/>321 mmol). The mixture was heated to reflux for 12 h and then cooled to 22 °C, filtered through Celite.(R). and concentrated in vacuo. The resulting residue was diluted with H2O (300 mL) and extracted with 3 x 200 mL CH2Cl2. The organic fractions were combined, washed with brine, dried over Na2SO4 and concentrated in vacuo to give b (21.1 g, 95percent): MS m/z = 234 (M+H).
58%
Stage #1: With hydrogenchloride; tin(ll) chloride In ethanol at 0 - 20℃;
To a solution of step-b product (17 g, 0.06 mol) in ethanol (238 ml, 14 times), cone. HCI (85 ml, 5 times) was added drop wise at 0 - 50C. Then Tin chloride (51.05 g, 0.226 mol, 3.5 eq) was added portion wise at rt and the overall reaction mass was stirred for 3 hrs. Progress of the reaction was monitored by TLC (30percent ethyl acetate/hexane, Rr0.4). On completion of the reaction, ethanol was distilled off completely under reduced pressure. Residue obtained was basified to a pH~12 - 14 with NaOH solution and the compound extracted with ethyl acetate (2 * 50 ml). Combined extract was dried over sodium sulfate and concentrated under reduced pressure to yield the required product as a black colored solid (14 g, 94percent yield).
Reference: [1] Patent: WO2006/41773, 2006, A2, . Location in patent: Page/Page column 302-303
[2] Patent: WO2010/127855, 2010, A1, . Location in patent: Page/Page column 121; 122
[3] Justus Liebigs Annalen der Chemie, 1871, vol. 158, p. 337
  • 3
  • [ 119-32-4 ]
  • [ 83863-33-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1871, vol. 158, p. 337
  • 4
  • [ 83863-33-6 ]
  • [ 261953-36-0 ]
Reference: [1] Patent: US2009/264426, 2009, A1, . Location in patent: Page/Page column 40
[2] Patent: WO2007/29847, 2007, A1, . Location in patent: Page/Page column 59
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